<div dir="ltr">Dear all,<div>This might be a bit of a daft problem, but I'm having trouble compiling on a Cray with K20 GPUs. I need the 2.4.0 version to work with i-Pi's wrappers.</div><div><br></div><div>I got the code to compile with the following ARCH file and modules:</div><div><br></div><div>PrgEnv-gnu</div><div>gcc 4.8.2</div><div>cudatoolkit</div><div>cray-libsci/12.2.0</div><div>cray-mpich/6.3.2</div><div><br></div><div>Here's the arch file:</div><div><br></div><div>
<p class="p1"><span class="s1">NVCC = nvcc</span></p>
<p class="p1"><span class="s1">CC = cc</span></p>
<p class="p1"><span class="s1">CPP =</span></p>
<p class="p1"><span class="s1">FC = ftn</span></p>
<p class="p1"><span class="s1">LD = ftn</span></p>
<p class="p1"><span class="s1">AR = ar -r</span></p>
<p class="p1"><span class="s1">HWTOPO = yes</span></p>
<p class="p1"><span class="s1">CPPFLAGS =</span></p>
<p class="p1"><span class="s1">DFLAGS = -D__GEMINI -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__parallel -D__SCALAPA$</span></p>
<p class="p1"><span class="s1"> -D__HAS_smm_dnn -D__ELPA -D__HAS_NO_GETLOG -D__HAS_LIBGRID</span></p>
<p class="p1"><span class="s1">CFLAGS = $(DFLAGS)</span></p>
<p class="p1"><span class="s1">FCFLAGS = $(DFLAGS) -O3 -fopenmp -march=bdver1 -funroll-loops -ffast-math -ftr$</span></p>
<p class="p1"><span class="s1"> -ffree-form -ffree-line-length-512 -I$(HOME)/lib/elpa2011-gpu/includ$</span></p>
<p class="p1"><span class="s1">LDFLAGS = $(FCFLAGS)</span></p>
<p class="p1"><span class="s1">NVFLAGS = $(DFLAGS) -O3 --ptxas-options=-v --use_fast_math \</span></p>
<p class="p2"><span class="s1"> </span> --gpu-architecture=compute_35 --gpu-code=sm_35</p>
<p class="p1"><span class="s1">LIBS = $(HOME)/lib/libsmm_dnn.a -lfftw3 -lfftw3_threads \</span></p>
<p class="p1"><span class="s1"> -lcudart -lrt $(HOME)/lib/elpa2011-gpu/lib/libelpa.a \</span></p>
<p class="p1"><span class="s1"> -L$(HOME)/lib/libint/lib -lderiv -lint -lr12 \</span></p>
<p class="p1"><span class="s1"> $(HOME)/lib/libgrid.a -lcuda -lrt -lcufft -lcublas</span></p>
<p class="p2"><span class="s1"></span><br></p>
<p class="p1"><span class="s1">OBJECTS_ARCHITECTURE = machine_gfortran.o</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">The code compiled; however, when I tried to run the H2O-64 test case, I got</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">Program received signal SIGILL: Illegal instruction.</span></p><p class="p2"><span class="s1"></span><br></p><p class="p1"><span class="s1">Backtrace for this error:</span></p><p class="p1"><span class="s1">#0 0x2AAAB49D2467</span></p><p class="p1"><span class="s1">#1 0x2AAAB49D1660</span></p><p class="p1"><span class="s1">#2 0x2AAAB581A90F</span></p><p class="p1"><span class="s1">#3 0x237002E in smm_dnn_22_16_22_</span></p><p class="p1"><span class="s1">#4 0x20F0138 in smm_dnn_</span></p><p class="p1"><span class="s1">#5 0x209F896 in __dbcsr_mm_stack_MOD_process_mm_stack_cpu</span></p><p class="p1"><span class="s1">#6 0x205DC73 in __dbcsr_mm_driver_MOD_dbcsr_mm_driver_process_stack</span></p><p class="p1"><span class="s1">#7 0x20588EE in __dbcsr_mm_csr_MOD_get_free_stack_column at dbcsr_mm_csr.F:?</span></p><p class="p1"><span class="s1">#8 0x205D926 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply</span></p><p class="p1"><span class="s1">#9 0x205056E in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#10 0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#11 0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#12 0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#13 0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">
</span></p><p class="p1"><span class="s1">#14 0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#15 0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#16 0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at dbcsr_mm_multrec.F:?</span></p><p class="p1"><span class="s1">#17 0x20519EA in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply</span></p><p class="p1"><span class="s1">#18 0x2043236 in __dbcsr_mm_cannon_MOD_dbcsr_mm_cannon_multiply._omp_fn.3 at dbcsr_mm_cannon.F:?</span></p><p class="p1"><span class="s1">#19 0x204BEC3 in __dbcsr_mm_cannon_MOD_dbcsr_mm_cannon_multiply</span></p><p class="p1"><span class="s1">#20 0x1FCF2FC in __dbcsr_operations_MOD_dbcsr_multiply_anytype</span></p><p class="p1"><span class="s1">#21 0x1FD1A92 in __dbcsr_operations_MOD_dbcsr_multiply_d</span></p><p class="p1"><span class="s1">#22 0x44221A in __cp_dbcsr_interface_MOD_cp_dbcsr_multiply_d</span></p><p class="p1"><span class="s1">#23 0xFF7B0B in __cp_dbcsr_operations_MOD_cp_dbcsr_sm_fm_multiply</span></p><p class="p1"><span class="s1">
</span></p><p class="p1"><span class="s1">#24 0x17344B7 in __qs_initial_guess_MOD_calculate_first_density_matrix</span></p><p class="p1"><span class="s1">#25 0x9ADFFD in __qs_scf_MOD_scf_env_initial_rho_setup at qs_scf.F:?</span></p><p class="p1"><span class="s1">#26 0x9B1B72 in __qs_scf_MOD_init_scf_run</span></p><p class="p1"><span class="s1">#27 0x9C18C2 in __qs_scf_MOD_scf</span></p><p class="p1"><span class="s1">#28 0x822574 in __qs_energy_MOD_qs_energies</span></p><p class="p1"><span class="s1">#29 0x843D4F in __qs_force_MOD_qs_forces</span></p><p class="p1"><span class="s1">#30 0x4B3E2D in __force_env_methods_MOD_force_env_calc_energy_force</span></p><p class="p1"><span class="s1">#31 0x641E75 in __md_run_MOD_qs_mol_dyn_low at md_run.F:?</span></p><p class="p1"><span class="s1">#32 0x643061 in __md_run_MOD_qs_mol_dyn</span></p><p class="p1"><span class="s1">#33 0x42FBAC in __cp2k_runs_MOD_cp2k_run</span></p><p class="p1"><span class="s1">
</span></p><p class="p1"><span class="s1">#34 0x430452 in __cp2k_runs_MOD_run_input</span></p><p class="p1"><span class="s1">#35 0x429517 in MAIN__ at cp2k.F:?</span></p><p class="p1"><span class="s1">_pmiu_daemon(SIGCHLD): [NID 00180] [c2-0c0s5n0] [Fri Jul 15 01:44:16 2016] PE RANK 0 exit signal Illegal instruction</span></p><p class="p1"><span class="s1">
</span></p><p class="p2"><br></p><p class="p2"><span class="s1"></span>Could someone please help me?</p><p class="p2"><br></p><p class="p2">Thanks,</p></div></div>